[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C24H20BrN3O4 — CID 45055123

IUPAC[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1cccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)c1
InChIInChI=1S/C24H20BrN3O4/c1-15-6-5-8-19(12-15)27-22(29)23(30)28-26-14-17-13-18(25)10-11-21(17)32-24(31)20-9-4-3-7-16(20)2/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyONNSGPJZQQNHES-VULFUBBASA-N
MW494.35 g/mol
LogP4.37
Rot. Bonds5

About [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 45055123) has the molecular formula C24H20BrN3O4 and a molecular weight of 494.35 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID45055123
Molecular FormulaC24H20BrN3O4
Molecular Weight494.35 g/mol
Exact Mass493.06
IUPAC Name[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1cccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)c1
InChIInChI=1S/C24H20BrN3O4/c1-15-6-5-8-19(12-15)27-22(29)23(30)28-26-14-17-13-18(25)10-11-21(17)32-24(31)20-9-4-3-7-16(20)2/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyONNSGPJZQQNHES-VULFUBBASA-N
XLogP4.37
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3856790
N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8988874
[2-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4061635
[4-bromo-2-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060127
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011844
[4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6173927
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4585412
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 5008177
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 4585319

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 45055123) is [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is Cc1cccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)c1.
What is the InChIKey of [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is ONNSGPJZQQNHES-VULFUBBASA-N. The full InChI is InChI=1S/C24H20BrN3O4/c1-15-6-5-8-19(12-15)27-22(29)23(30)28-26-14-17-13-18(25)10-11-21(17)32-24(31)20-9-4-3-7-16(20)2/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+.
What are the key properties of [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 494.35 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 45055123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).